NP-MRD: Showing NP-Card for Juncin I (NP0026434)

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Record Information

Version

1.0

Created at

2021-06-19 18:18:39 UTC

Updated at

2021-06-29 23:51:58 UTC

NP-MRD ID

NP0026434

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Juncin I

Provided By

JEOL Database JEOL Logo

Description

Juncin I is found in Junceella juncea. It was first documented in 2003 (Anjaneyulu, A. S., et al.). Based on a literature review very few articles have been published on (1'S,2R,2'S,3'S,4'R,7'S,8'E,10'Z,12'S,13'S,14'R,15'R,16'R)-2',12',14',16'-tetrakis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-8',10'-dien-15'-yl 3-methylbutanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120183D          

 97100  0  0  0  0            999 V2000
   -1.3522   -4.4638    2.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -3.8422    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492   -4.4510    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -2.5178    1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -1.8296    0.3145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1367   -0.3345    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    0.4551   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845    1.9424   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4687    2.2525   -0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    3.5243   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008    4.1186   -0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    4.0923   -1.0091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1166    5.0118   -2.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    2.8120   -1.1151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4999    2.2643   -2.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036    3.0230   -0.7667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6511    3.2075    0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    4.4794    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    4.4738    2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    5.4832    0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    1.8851   -1.3444 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4004    1.3482   -0.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1375    2.4626    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735    0.1861    0.4639 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1343   -0.2766    1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116   -1.6112    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -1.9140    2.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -2.4512    1.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    0.5328    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    0.2387    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830    0.8169   -1.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5247    0.0465   -0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288    0.0414   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947   -0.8572   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958    0.7081   -2.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    0.0366   -2.7923 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1466   -1.1291   -2.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -2.3031   -2.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -2.3897   -2.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -3.4542   -2.0999 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4821   -4.8670   -2.2182 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0654   -5.1476   -3.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -5.1764   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    0.9774   -3.6164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2400    0.3360   -4.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.5523   -5.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -1.1545   -5.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -0.8344   -5.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799    2.1887   -2.7895 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1668    3.5415   -3.1806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1796    3.1756   -3.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859   -5.5151    2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387   -4.4083    3.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -3.9541    3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998   -2.1810   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -2.0442   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822    0.0051   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    2.2579    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246    4.6578   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    5.3247   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338    4.5379   -3.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    5.9147   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249    2.7509   -3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    3.9531   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    5.5025    2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    4.0347    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    3.9151    2.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137    1.0057   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    3.3705   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    2.7288    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484    2.1493    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736   -0.6330   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754   -2.9824    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032   -1.3653    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -1.6445    3.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    1.0114    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    0.4883    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    1.7168   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327   -1.8288   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0118   -0.3920    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5696   -1.0190   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -0.2924   -3.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -3.3384   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -3.3519   -2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -5.5643   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -6.2040   -3.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -4.9258   -4.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641   -4.5560   -3.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -4.9944   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033   -4.5730   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951   -6.2293   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252    1.3366   -4.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -1.7223   -4.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -0.3669   -5.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -1.8337   -6.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    3.5988   -3.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    4.3084   -2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  6  0  0  0
 49 21  1  0  0  0  0
 24 25  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 24 29  1  0  0  0  0
  6  5  1  0  0  0  0
 29 30  2  0  0  0  0
  5  4  1  0  0  0  0
 30  6  1  0  0  0  0
  4  2  1  0  0  0  0
  6  7  2  0  0  0  0
  2  1  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  2  0  0  0  0
  8 14  1  0  0  0  0
 32 33  1  0  0  0  0
 22 31  1  0  0  0  0
 33 34  1  0  0  0  0
 22 21  1  0  0  0  0
 33 35  2  0  0  0  0
 25 26  1  0  0  0  0
 36 44  1  0  0  0  0
 26 28  2  0  0  0  0
 14 12  1  0  0  0  0
 26 27  1  0  0  0  0
 12 10  1  0  0  0  0
 37 38  1  0  0  0  0
 21 16  1  0  0  0  0
 38 40  1  0  0  0  0
 10 11  2  0  0  0  0
 40 41  1  0  0  0  0
 24 22  1  0  0  0  0
 41 42  1  0  0  0  0
 31 32  1  0  0  0  0
 41 43  1  0  0  0  0
 50 51  1  0  0  0  0
 38 39  2  0  0  0  0
 36 37  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 44 45  1  0  0  0  0
 46 48  2  0  0  0  0
 49 50  1  0  0  0  0
 22 23  1  1  0  0  0
 21 68  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 36 31  1  0  0  0  0
 17 18  1  0  0  0  0
 12 13  1  0  0  0  0
 18 19  1  0  0  0  0
 44 49  1  0  0  0  0
 18 20  2  0  0  0  0
 49 51  1  6  0  0  0
 50 96  1  0  0  0  0
 50 97  1  0  0  0  0
 36 82  1  6  0  0  0
 44 92  1  6  0  0  0
 31 78  1  6  0  0  0
 16 64  1  6  0  0  0
 24 72  1  6  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
  7 57  1  0  0  0  0
  8 58  1  1  0  0  0
 12 59  1  1  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 15 63  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
 34 79  1  0  0  0  0
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 34 81  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
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 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
M  END

     RDKit          3D

 97100  0  0  0  0  0  0  0  0999 V2000
   -1.3522   -4.4638    2.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -3.8422    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492   -4.4510    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -2.5178    1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -1.8296    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -0.3345    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    0.4551   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845    1.9424   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4687    2.2525   -0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    3.5243   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008    4.1186   -0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    4.0923   -1.0091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1166    5.0118   -2.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    2.8120   -1.1151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4999    2.2643   -2.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036    3.0230   -0.7667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6511    3.2075    0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    4.4794    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    4.4738    2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    5.4832    0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    1.8851   -1.3444 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4004    1.3482   -0.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1375    2.4626    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735    0.1861    0.4639 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1343   -0.2766    1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116   -1.6112    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -1.9140    2.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -2.4512    1.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    0.5328    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    0.2387    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830    0.8169   -1.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5247    0.0465   -0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288    0.0414   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947   -0.8572   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958    0.7081   -2.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    0.0366   -2.7923 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1466   -1.1291   -2.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -2.3031   -2.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -2.3897   -2.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -3.4542   -2.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821   -4.8670   -2.2182 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0654   -5.1476   -3.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -5.1764   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    0.9774   -3.6164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2400    0.3360   -4.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.5523   -5.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192120183D          

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 24 72  1  6  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
  7 57  1  0  0  0  0
  8 58  1  1  0  0  0
 12 59  1  1  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 15 63  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 40 83  1  0  0  0  0
 40 84  1  0  0  0  0
 41 85  1  1  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 43 89  1  0  0  0  0
 43 90  1  0  0  0  0
 43 91  1  0  0  0  0
 47 93  1  0  0  0  0
 47 94  1  0  0  0  0
 47 95  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026434

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])\C([H])=C(/C(/[H])=C([H])\[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3(OC3([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])\C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O16/c1-16(2)12-26(41)51-27-29(47-20(6)38)33(9)24(46-19(5)37)11-10-23(14-44-18(4)36)13-25-35(43,17(3)32(42)50-25)31(49-22(8)40)28(33)34(15-45-34)30(27)48-21(7)39/h10-11,13,16-17,24-25,27-31,43H,12,14-15H2,1-9H3/b11-10-,23-13+/t17-,24-,25-,27+,28+,29-,30+,31-,33+,34-,35-/m0/s1

> <INCHI_KEY>
FSBIXPFPBXUGFK-VRMIFNERSA-N

> <FORMULA>
C35H46O16

> <MOLECULAR_WEIGHT>
722.737

> <EXACT_MASS>
722.278585401

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.74311983631169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,3'S,4'R,7'S,8'E,10'Z,12'S,13'S,14'R,15'R,16'R)-2',12',14',16'-tetrakis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-8',10'-dien-15'-yl 3-methylbutanoate

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
0.5128653783333312

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.354625846127217

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9558866549039555

> <JCHEM_POLAR_SURFACE_AREA>
216.85999999999996

> <JCHEM_REFRACTIVITY>
169.40940000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,3'S,4'R,7'S,8'E,10'Z,12'S,13'S,14'R,15'R,16'R)-2',12',14',16'-tetrakis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-8',10'-dien-15'-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97100  0  0  0  0  0  0  0  0999 V2000
   -1.3522   -4.4638    2.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -3.8422    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492   -4.4510    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -2.5178    1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -1.8296    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -0.3345    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    0.4551   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845    1.9424   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4687    2.2525   -0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    3.5243   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008    4.1186   -0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    4.0923   -1.0091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1166    5.0118   -2.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    2.8120   -1.1151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4999    2.2643   -2.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036    3.0230   -0.7667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6511    3.2075    0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    4.4794    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    4.4738    2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    5.4832    0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    1.8851   -1.3444 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4004    1.3482   -0.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1375    2.4626    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735    0.1861    0.4639 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1343   -0.2766    1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116   -1.6112    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -1.9140    2.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -2.4512    1.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    0.5328    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    0.2387    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830    0.8169   -1.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7288    0.0414   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947   -0.8572   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958    0.7081   -2.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1466   -1.1291   -2.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -2.3031   -2.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -2.3897   -2.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -3.4542   -2.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821   -4.8670   -2.2182 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0654   -5.1476   -3.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -5.1764   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    0.9774   -3.6164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2400    0.3360   -4.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.5523   -5.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -1.1545   -5.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -0.8344   -5.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799    2.1887   -2.7895 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1668    3.5415   -3.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796    3.1756   -3.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2387   -4.4083    3.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6393    2.7288    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484    2.1493    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736   -0.6330   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754   -2.9824    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032   -1.3653    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -1.6445    3.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    1.0114    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    0.4883    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    1.7168   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327   -1.8288   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0118   -0.3920    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5696   -1.0190   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -0.2924   -3.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -3.3384   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -3.3519   -2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -5.5643   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -6.2040   -3.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -4.9258   -4.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641   -4.5560   -3.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -4.9944   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033   -4.5730   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951   -6.2293   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252    1.3366   -4.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -1.7223   -4.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -0.3669   -5.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -1.8337   -6.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    3.5988   -3.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    4.3084   -2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  6
 49 21  1  0
 24 25  1  0
 14 16  1  0
 16 17  1  0
 24 29  1  0
  6  5  1  0
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  5  4  1  0
 30  6  1  0
  4  2  1  0
  6  7  2  0
  2  1  1  0
  7  8  1  0
  2  3  2  0
  8 14  1  0
 32 33  1  0
 22 31  1  0
 33 34  1  0
 22 21  1  0
 33 35  2  0
 25 26  1  0
 36 44  1  0
 26 28  2  0
 14 12  1  0
 26 27  1  0
 12 10  1  0
 37 38  1  0
 21 16  1  0
 38 40  1  0
 10 11  2  0
 40 41  1  0
 24 22  1  0
 41 42  1  0
 31 32  1  0
 41 43  1  0
 50 51  1  0
 38 39  2  0
 36 37  1  0
 45 46  1  0
 46 47  1  0
 44 45  1  0
 46 48  2  0
 49 50  1  0
 22 23  1  1
 21 68  1  6
  8  9  1  0
  9 10  1  0
 36 31  1  0
 17 18  1  0
 12 13  1  0
 18 19  1  0
 44 49  1  0
 18 20  2  0
 49 51  1  6
 50 96  1  0
 50 97  1  0
 36 82  1  6
 44 92  1  6
 31 78  1  6
 16 64  1  6
 24 72  1  6
 29 76  1  0
 30 77  1  0
  7 57  1  0
  8 58  1  1
 12 59  1  1
 13 60  1  0
 13 61  1  0
 13 62  1  0
 15 63  1  0
  5 55  1  0
  5 56  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 40 83  1  0
 40 84  1  0
 41 85  1  1
 42 86  1  0
 42 87  1  0
 42 88  1  0
 43 89  1  0
 43 90  1  0
 43 91  1  0
 47 93  1  0
 47 94  1  0
 47 95  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.352  -4.464   2.734  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.643  -3.842   1.403  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.649  -4.451   0.341  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.913  -2.518   1.557  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.076  -1.830   0.315  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.137  -0.335   0.545  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.910   0.455  -0.227  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.084   1.942  -0.091  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.469   2.252  -0.301  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.549   3.524  -0.791  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.601   4.119  -0.965  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.167   4.092  -1.009  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.117   5.012  -2.220  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.326   2.812  -1.115  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.500   2.264  -2.435  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.804   3.023  -0.767  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.651   3.208   0.655  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.505   4.479   1.123  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.442   4.474   2.620  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.449   5.483   0.430  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.131   1.885  -1.344  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.400   1.348  -0.528  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.138   2.463   0.256  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.974   0.186   0.464  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.134  -0.277   1.196  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.212  -1.611   1.449  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.454  -1.914   2.229  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.382  -2.451   1.131  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.021   0.533   1.547  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.330   0.239   1.605  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.483   0.817  -1.589  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.525   0.047  -0.957  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.729   0.041  -1.599  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.695  -0.857  -0.891  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.996   0.708  -2.589  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.885   0.037  -2.792  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.147  -1.129  -2.359  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.850  -2.303  -2.313  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.063  -2.390  -2.433  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.890  -3.454  -2.100  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.482  -4.867  -2.218  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.065  -5.148  -3.603  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.496  -5.176  -1.116  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.969   0.977  -3.616  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.240   0.336  -4.059  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.089  -0.552  -5.076  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.412  -1.155  -5.434  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.972  -0.834  -5.612  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.580   2.189  -2.789  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.167   3.542  -3.181  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.180   3.176  -3.506  0.00  0.00           O+0
HETATM   52  H   UNK     0      -1.086  -5.515   2.592  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.239  -4.408   3.370  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.507  -3.954   3.204  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.000  -2.181  -0.161  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.233  -2.044  -0.350  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.482   0.005  -1.039  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.878   2.258   0.938  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.925   4.658  -0.103  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.091   5.325  -2.437  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.534   4.538  -3.115  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.709   5.915  -2.035  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.925   2.751  -3.060  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.506   3.953  -1.254  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.360   5.503   2.982  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.356   4.035   3.026  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.435   3.915   2.956  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.514   1.006  -1.454  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.240   3.370  -0.347  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.639   2.729   1.188  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.148   2.149   0.542  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.574  -0.633  -0.134  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.675  -2.982   2.154  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.303  -1.365   1.815  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.304  -1.645   3.276  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.408   1.011   2.427  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.883   0.488   2.511  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.965   1.717  -2.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.233  -1.829  -0.698  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.012  -0.392   0.045  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.570  -1.019  -1.527  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.687  -0.292  -3.465  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.450  -3.338  -1.107  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.086  -3.352  -2.840  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.644  -5.564  -2.079  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.340  -6.204  -3.695  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.333  -4.926  -4.386  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.964  -4.556  -3.800  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.062  -4.994  -0.127  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.403  -4.573  -1.206  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.795  -6.229  -1.157  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.525   1.337  -4.493  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.801  -1.722  -4.585  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.112  -0.367  -5.724  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.284  -1.834  -6.281  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.878   3.599  -3.998  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.320   4.308  -2.431  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   55   56                                             
CONECT    6    5   30    7                                                  
CONECT    7    6    8   57                                                  
CONECT    8    7   14    9   58                                             
CONECT    9    8   10                                                       
CONECT   10   12   11    9                                                  
CONECT   11   10                                                            
CONECT   12   14   10   13   59                                             
CONECT   13   12   60   61   62                                             
CONECT   14   15   16    8   12                                             
CONECT   15   14   63                                                       
CONECT   16   14   17   21   64                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   65   66   67                                             
CONECT   20   18                                                            
CONECT   21   49   22   16   68                                             
CONECT   22   31   21   24   23                                             
CONECT   23   22   69   70   71                                             
CONECT   24   25   29   22   72                                             
CONECT   25   24   26                                                       
CONECT   26   25   28   27                                                  
CONECT   27   26   73   74   75                                             
CONECT   28   26                                                            
CONECT   29   24   30   76                                                  
CONECT   30   29    6   77                                                  
CONECT   31   22   32   36   78                                             
CONECT   32   33   31                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   79   80   81                                             
CONECT   35   33                                                            
CONECT   36   44   37   31   82                                             
CONECT   37   38   36                                                       
CONECT   38   37   40   39                                                  
CONECT   39   38                                                            
CONECT   40   38   41   83   84                                             
CONECT   41   40   42   43   85                                             
CONECT   42   41   86   87   88                                             
CONECT   43   41   89   90   91                                             
CONECT   44   36   45   49   92                                             
CONECT   45   46   44                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46   93   94   95                                             
CONECT   48   46                                                            
CONECT   49   21   50   44   51                                             
CONECT   50   51   49   96   97                                             
CONECT   51   50   49                                                       
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   21                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   36                                                            
CONECT   83   40                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   42                                                            
CONECT   88   42                                                            
CONECT   89   43                                                            
CONECT   90   43                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   47                                                            
CONECT   94   47                                                            
CONECT   95   47                                                            
CONECT   96   50                                                            
CONECT   97   50                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  200    0
END

RDKit          3D

97100  0  0  0  0  0  0  0  0999 V2000
   -1.3522   -4.4638    2.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -3.8422    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492   -4.4510    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -2.5178    1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -1.8296    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -0.3345    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    0.4551   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845    1.9424   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4687    2.2525   -0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    3.5243   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008    4.1186   -0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    4.0923   -1.0091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1166    5.0118   -2.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    2.8120   -1.1151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4999    2.2643   -2.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036    3.0230   -0.7667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6511    3.2075    0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    4.4794    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    4.4738    2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    5.4832    0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    1.8851   -1.3444 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4004    1.3482   -0.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1375    2.4626    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735    0.1861    0.4639 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1343   -0.2766    1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116   -1.6112    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -1.9140    2.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -2.4512    1.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    0.5328    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    0.2387    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830    0.8169   -1.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5247    0.0465   -0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288    0.0414   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947   -0.8572   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958    0.7081   -2.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    0.0366   -2.7923 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1466   -1.1291   -2.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -2.3031   -2.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -2.3897   -2.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -3.4542   -2.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821   -4.8670   -2.2182 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0654   -5.1476   -3.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -5.1764   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    0.9774   -3.6164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2400    0.3360   -4.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.5523   -5.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -1.1545   -5.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -0.8344   -5.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799    2.1887   -2.7895 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1668    3.5415   -3.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796    3.1756   -3.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859   -5.5151    2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387   -4.4083    3.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -3.9541    3.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998   -2.1810   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -2.0442   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822    0.0051   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    2.2579    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246    4.6578   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    5.3247   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338    4.5379   -3.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    5.9147   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249    2.7509   -3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    3.9531   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    5.5025    2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    4.0347    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    3.9151    2.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137    1.0057   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    3.3705   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    2.7288    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484    2.1493    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736   -0.6330   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754   -2.9824    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032   -1.3653    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -1.6445    3.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    1.0114    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    0.4883    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    1.7168   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327   -1.8288   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0118   -0.3920    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5696   -1.0190   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -0.2924   -3.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -3.3384   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -3.3519   -2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -5.5643   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -6.2040   -3.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -4.9258   -4.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641   -4.5560   -3.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -4.9944   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033   -4.5730   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951   -6.2293   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252    1.3366   -4.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -1.7223   -4.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -0.3669   -5.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -1.8337   -6.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    3.5988   -3.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    4.3084   -2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  6
 49 21  1  0
 24 25  1  0
 14 16  1  0
 16 17  1  0
 24 29  1  0
  6  5  1  0
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  5  4  1  0
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  4  2  1  0
  6  7  2  0
  2  1  1  0
  7  8  1  0
  2  3  2  0
  8 14  1  0
 32 33  1  0
 22 31  1  0
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 36 44  1  0
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 37 38  1  0
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 19 67  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1's,2R,2's,3's,4'r,7's,8'e,10'z,12's,13's,14'r,15'r,16'r)-2',12',14',16'-Tetrakis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0,]heptadecane]-8',10'-dien-15'-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₃₅H₄₆O₁₆

Average Mass

722.7370 Da

Monoisotopic Mass

722.27859 Da

IUPAC Name

(1'S,2R,2'S,3'S,4'R,7'S,8'E,10'Z,12'S,13'S,14'R,15'R,16'R)-2',12',14',16'-tetrakis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-8',10'-dien-15'-yl 3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]12[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])\C([H])=C(/C(/[H])=C([H])\[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3(OC3([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])\C([H])([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C35H46O16/c1-16(2)12-26(41)51-27-29(47-20(6)38)33(9)24(46-19(5)37)11-10-23(14-44-18(4)36)13-25-35(43,17(3)32(42)50-25)31(49-22(8)40)28(33)34(15-45-34)30(27)48-21(7)39/h10-11,13,16-17,24-25,27-31,43H,12,14-15H2,1-9H3/b11-10-,23-13+/t17-,24-,25-,27+,28+,29-,30+,31-,33+,34-,35-/m0/s1

InChI Key

FSBIXPFPBXUGFK-VRMIFNERSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Junceella juncea	JEOL database	Anjaneyulu, A. S., et al, J. Nat. Prod. 66, 507 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Briarane diterpenoid
Fatty acid ester
Gamma butyrolactone
Fatty acyl
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.58	ALOGPS
logP	0.51	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	216.86 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	169.41 m³·mol⁻¹	ChemAxon
Polarizability	70.74 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9909938

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11735230

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Anjaneyulu, A. S., et al. (2003). Anjaneyulu, A. S., et al, J. Nat. Prod. 66, 507 (2003). J. Nat. Prod..

Showing NP-Card for Juncin I (NP0026434)

MOL for NP0026434 (Juncin I)

3D MOL for NP0026434 (Juncin I)

3D SDF for NP0026434 (Juncin I)

3D-SDF for NP0026434 (Juncin I)

PDB for NP0026434 (Juncin I)

3D PDB for NP0026434 (Juncin I)

SMILES for NP0026434 (Juncin I)

INCHI for NP0026434 (Juncin I)

Structure for NP0026434 (Juncin I)

3D Structure for NP0026434 (Juncin I)